mandipropamid_CONF33_water

Title:	mandipropamid_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398741
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H22ClNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
mandipropamid_CONF33_water
Cl	2.632958	-3.083159	0.707172
O	-3.349713	-0.893963	-1.098832
O	1.819317	0.976250	2.002537
O	-2.678474	1.182972	1.707151
O	3.368804	0.194688	0.125558
N	-2.706866	1.683510	-0.507454
C	-1.098830	3.427586	-1.167494
C	-2.373470	3.087927	-0.402718
C	0.083332	2.552183	-0.844705
C	-2.843500	-0.644605	0.188311
C	-2.751131	0.846917	0.528017
C	-1.454134	-1.228023	0.298357
C	0.387591	2.198489	0.474101
C	0.904408	2.087385	-1.856300
C	1.477854	1.397107	0.765064
C	2.320983	0.959091	-0.272761
C	2.025253	1.306630	-1.576230
C	-0.624934	-1.351998	-0.811432
C	-0.980641	-1.631653	1.542450
C	0.638559	-1.912398	-0.688944
C	0.286117	-2.177162	1.681545
C	1.079449	-2.329560	0.556044
C	-4.759067	-0.828524	-1.198352
C	4.240545	-0.324053	-0.855635
C	0.977886	1.332143	3.082476
C	-5.411521	-1.957883	-0.538178
C	5.114650	0.702591	-1.418923
C	-5.946733	-2.883076	0.010721
C	5.845367	1.544572	-1.866420
H	-0.864721	4.475590	-0.959079
H	-1.295735	3.370824	-2.240504
H	-2.277332	3.341263	0.650360
H	-3.193444	3.691943	-0.794456
H	-3.475499	-1.103470	0.958861
H	-2.730975	1.283142	-1.434608
H	-0.243178	2.556027	1.277194
H	0.685606	2.335509	-2.887469
H	2.642777	0.975902	-2.400356
H	-0.950479	-1.028419	-1.790812
H	-1.610642	-1.540607	2.418142
H	1.266120	-2.024768	-1.562783
H	0.635218	-2.497611	2.653602
H	-5.157635	0.106481	-0.789971
H	-4.996695	-0.836741	-2.262912
H	4.846613	-1.075815	-0.349665
H	3.693666	-0.837329	-1.653390
H	0.949047	2.413551	3.238324
H	-0.043400	0.968119	2.944186
H	1.398813	0.863015	3.968708
H	-6.421834	-3.707618	0.494054
H	6.490049	2.296515	-2.264099

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.733246
O2	C10	1.405407
O2	C23	1.414378
O3	C25	1.414544
O3	C15	1.350947
O4	C11	1.228238
O5	C16	1.356797
O5	C24	1.411299
N6	C8	1.447242
N6	C11	1.331934
N6	H35	1.010193
C7	H31	1.092403
C7	H30	1.093872
C7	C8	1.524781
C7	C9	1.505998
C8	H32	1.087380
C8	H33	1.091170
C9	C13	1.398900
C9	C14	1.383303
C10	C11	1.532505
C10	H34	1.097145
C10	C12	1.510902
C12	C19	1.391000
C12	C18	1.390890
C13	C15	1.384033
C13	H36	1.081971
C14	H37	1.082936
C14	C17	1.394386
C15	C16	1.407056
C16	C17	1.381040
C17	H38	1.081619
C18	H39	1.081604
C18	C20	1.387612
C19	H40	1.082602
C19	C21	1.386219
C20	H41	1.081691
C20	C22	1.385064
C21	C22	1.385407
C21	H42	1.081413
C23	H44	1.090790
C23	C26	1.461841
C23	H43	1.095384
C24	C27	1.461284
C24	H45	1.090170
C24	H46	1.094962
C25	H48	1.093006
C25	H47	1.092961
C25	H49	1.087505
C26	C28	1.201551
C27	C29	1.201305
C28	H50	1.067334
C29	H51	1.067325

Solvation input


CPCM Dielectric	-0.05880395Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1705.51944526	Eh
Nuclear Repulsion	3018.53134395	Eh
Electronic Energy	-4724.05078921	Eh
One Electron Energy	-8337.20068178	Eh
Two Electron Energy	3613.14989257	Eh
Potential Energy	-3404.93887210	Eh
Kinetic Energy	1699.41942684	Eh
Virial Ratio	2.00358947
Dispersion correction	-0.034623396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.40951	11.76794	-1.64157
y	17.23822	-16.38370	0.85452
z	-3.82835	1.72367	-2.10468
μ [Debye]			7.12368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51944526	Eh
Final Single Point Energy	-1705.55406866
CPCM Dielectric	-0.05880395	Eh
Nuclear Repulsion	3018.53134395	Eh
Dispersion correction	-0.034623396	Eh

Report data

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